2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 665416
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H28N4O3/c1-12-10-20(16(22)11-21-15(18)9-13(2)19-21)6-5-17(12,23)14-3-7-24-8-4-14/h9,12,14,23H,3-8,10-11,18H2,1-2H3/t12-,17+/m1/s1
• InChIKey: DTJGVXDEOGPACL-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.2714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.96867543
• LogD (pH = 7.4): -0.94612265
• Log P: -0.94582736
• 摩尔折射率: 102.5306 cm^3
• 极化性: 35.0777 Å^3
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.03
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 3